3-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase ID: 397116
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(C(=O)N2CC(N(CCN(C)C)C)CCC2)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCCC(C1)N(CCN(C)C)C
• InChI: InChI=1S/C21H30N4O3/c1-23(2)10-11-24(3)15-6-5-9-25(14-15)21(27)18-13-22-19-8-7-16(28-4)12-17(19)20(18)26/h7-8,12-13,15H,5-6,9-11,14H2,1-4H3,(H,22,26)
• InChIKey: LKVTVAARYLQRTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methoxy-1H-quinolin-4-one
• Synonyms: 3-({3-[[2-(dimethylamino)ethyl](methyl)amino]-1-piperidinyl}carbonyl)-6-methoxy-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7159
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4524139
• LogD (pH = 7.4): 0.19820926
• Log P: 0.47567752
• Molar Refractivity: 112.4212 cm^3
• Polarizability: 42.37821 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -3.94
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 6